N-Pentyl-1-pentanamine C10H23N structure – Flashcards

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C10H23N structure
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Molecular Formula C10H23N
Average mass 157.296 Da
Density 0.8±0.1 g/cm3
Boiling Point 203.8±8.0 °C at 760 mmHg
Flash Point 52.2±0.0 °C
Molar Refractivity 52.0±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 26.2±3.0 dyne/cm
Molar Volume 202.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      44 °C Oxford University Chemical Safety Data (No longer updated) More details
      -44 °C Jean-Claude Bradley Open Melting Point Dataset 16022
      -7.85 °C Jean-Claude Bradley Open Melting Point Dataset 18315
    • Experimental Boiling Point:

      202 °C Oxford University Chemical Safety Data (No longer updated) More details
      202-203 °C Arkema
      [ARK16]
      202-203 °C Oakwood 098918
      202-203 °C LabNetwork LN00239346
    • Experimental LogP:

      3.82 Vitas-M STL146556
    • Experimental Flash Point:

      66 °C Oxford University Chemical Safety Data (No longer updated) More details
      51 °C Oakwood 098918
      51 °C LabNetwork LN00239346
    • Experimental Gravity:

      0.767 g/mL Arkema
      [ARK16]
      0.777 g/mL Oakwood 098918
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but air-sensitive. Flammable. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 270 mg kg-1, SKN-RBT LD50 35 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. (Suggested gloves: viton, nitrile) Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1214 (estimated with error: 83) NIST Spectra mainlib_238182, replib_290892
      1145 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 2050922; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor’eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 2050922; Active phase: Apiezon L; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L., Gas Chromatographic Method of Identification of n-Aliphatic Amines Through the Use of Donor-Acceptor Interaction with Phosphate, Chromatographia, 6(12), 1973, 508-513.) NIST Spectra nist ri
      1295 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 2050922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1300 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 2050922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1302 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 2050922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1305 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 2050922; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1145 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2050922; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 203.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 52.2±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 12 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 202.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.318 (Mean VP of Antoine & Grain methods)
 MP (exp database): -7.85 deg C
 BP (exp database): 202.5 deg C
 VP (exp database): 1.53E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 444.4
 log Kow used: 3.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 439.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.60E-004 atm-m3/mole
 Group Method: 2.08E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.481E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.76 (KowWin est)
 Log Kaw used: -2.184 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.944
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0433
 Biowin2 (Non-Linear Model) : 0.9962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4727 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2022 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6736
 Biowin6 (MITI Non-Linear Model): 0.7640
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4267
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 20.4 Pa (0.153 mm Hg)
 Log Koa (Koawin est ): 5.944
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-007 
 Octanol/air (Koa) model: 2.16E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.31E-006 
 Mackay model : 1.18E-005 
 Octanol/air (Koa) model: 1.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 92.6525 E-12 cm3/molecule-sec
 Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.385 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.54E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1794
 Log Koc: 3.254 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.192 (BCF = 155.7)
 log Kow used: 3.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.81 hours
 Half-Life from Model Lake : 157.6 hours (6.568 days)

 Removal In Wastewater Treatment:
 Total removal: 26.93 percent
 Total biodegradation: 0.23 percent
 Total sludge adsorption: 19.40 percent
 Total to Air: 7.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.592 2.77 1000 
 Water 23.1 208 1000 
 Soil 75.1 416 1000 
 Sediment 1.15 1.87e+003 0 
 Persistence Time: 263 hr




 

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